4-hydroxy-9H-xanthen-9-one

• ChemBase ID: 85272
• Molecular Formular: C13H8O3
• Molecular Mass: 212.20082
• Monoisotopic Mass: 212.04734412
• SMILES: o1c2ccccc2c(=O)c2c1c(ccc2)O
• Canonical SMILES: Oc1cccc2c1oc1ccccc1c2=O
• InChI: InChI=1S/C13H8O3/c14-10-6-3-5-9-12(15)8-4-1-2-7-11(8)16-13(9)10/h1-7,14H
• InChIKey: KBQFPPUAIJHDCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-9H-xanthen-9-one
• IUPAC Traditional name: 4-hydroxyxanthen-9-one
• Synonyms: 4-hydroxy-9H-9-xanthenone

Database IDs

• MDL Number: MFCD01313128
• PubChem SID: 162072388
• PubChem CID: 611428

CALCULATED PROPERTIES

• Acid pKa: 7.8980093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6543546
• LogD (pH = 7.4): 2.5372996
• Log P: 2.656075
• Molar Refractivity: 58.7972 cm^3
• Polarizability: 22.584526 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true